5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-phenyl-21,23-dihydroporphyrin

C44H36N7+3 — CID 135431078

IUPAC5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-phenyl-21,23-dihydroporphyrin
SMILESC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C44H35N7/c1-49-23-17-30(18-24-49)42-35-11-9-33(45-35)41(29-7-5-4-6-8-29)34-10-12-36(46-34)43(31-19-25-50(2)26-20-31)38-14-16-40(48-38)44(39-15-13-37(42)47-39)32-21-27-51(3)28-22-32/h4-28H,1-3H3,(H,45,46,47,48)/q+2/p+1/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyXQVGTZGCVGMMGP-LWQDQPMZSA-O
MW662.82 g/mol
LogP7.80
Rot. Bonds4

About 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-phenyl-21,23-dihydroporphyrin

5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-phenyl-21,23-dihydroporphyrin (PubChem CID 135431078) has the molecular formula C44H36N7+3 and a molecular weight of 662.82 g/mol. Its IUPAC name is 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-phenyl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-phenyl-21,23-dihydroporphyrin
PubChem CID135431078
Molecular FormulaC44H36N7+3
Molecular Weight662.82 g/mol
Exact Mass662.30
IUPAC Name5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-phenyl-21,23-dihydroporphyrin
SMILESC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C44H35N7/c1-49-23-17-30(18-24-49)42-35-11-9-33(45-35)41(29-7-5-4-6-8-29)34-10-12-36(46-34)43(31-19-25-50(2)26-20-31)38-14-16-40(48-38)44(39-15-13-37(42)47-39)32-21-27-51(3)28-22-32/h4-28H,1-3H3,(H,45,46,47,48)/q+2/p+1/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyXQVGTZGCVGMMGP-LWQDQPMZSA-O
XLogP7.80
TPSA69.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.82
LogP ≤ 57.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-phenyl-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-phenyl-21,23-dihydroporphyrin (CID 135431078) is 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-phenyl-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-phenyl-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-phenyl-21,23-dihydroporphyrin is C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-phenyl-21,23-dihydroporphyrin?
The InChIKey is XQVGTZGCVGMMGP-LWQDQPMZSA-O. The full InChI is InChI=1S/C44H35N7/c1-49-23-17-30(18-24-49)42-35-11-9-33(45-35)41(29-7-5-4-6-8-29)34-10-12-36(46-34)43(31-19-25-50(2)26-20-31)38-14-16-40(48-38)44(39-15-13-37(42)47-39)32-21-27-51(3)28-22-32/h4-28H,1-3H3,(H,45,46,47,48)/q+2/p+1/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-.
What are the key properties of 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-phenyl-21,23-dihydroporphyrin?
5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-phenyl-21,23-dihydroporphyrin has a molecular weight of 662.82 g/mol, XLogP of 7.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-phenyl-21,23-dihydroporphyrin is sourced from PubChem (CID 135431078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).